2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol

C28H26N2O3 — CID 164562177

IUPAC2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol
SMILESCC(C)(O)c1nc2c(cc1N(Cc1ccccc1)Cc1ccccc1)Oc1ccccc1O2
InChIInChI=1S/C28H26N2O3/c1-28(2,31)26-22(17-25-27(29-26)33-24-16-10-9-15-23(24)32-25)30(18-20-11-5-3-6-12-20)19-21-13-7-4-8-14-21/h3-17,31H,18-19H2,1-2H3
InChIKeyZCAWASBUAYUHJH-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.41
Rot. Bonds6

About 2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol

2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol (PubChem CID 164562177) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol
PubChem CID164562177
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol
SMILESCC(C)(O)c1nc2c(cc1N(Cc1ccccc1)Cc1ccccc1)Oc1ccccc1O2
InChIInChI=1S/C28H26N2O3/c1-28(2,31)26-22(17-25-27(29-26)33-24-16-10-9-15-23(24)32-25)30(18-20-11-5-3-6-12-20)19-21-13-7-4-8-14-21/h3-17,31H,18-19H2,1-2H3
InChIKeyZCAWASBUAYUHJH-UHFFFAOYSA-N
XLogP6.41
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol?
The IUPAC name of 2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol (CID 164562177) is 2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol?
The canonical SMILES for 2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol is CC(C)(O)c1nc2c(cc1N(Cc1ccccc1)Cc1ccccc1)Oc1ccccc1O2.
What is the InChIKey of 2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol?
The InChIKey is ZCAWASBUAYUHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-28(2,31)26-22(17-25-27(29-26)33-24-16-10-9-15-23(24)32-25)30(18-20-11-5-3-6-12-20)19-21-13-7-4-8-14-21/h3-17,31H,18-19H2,1-2H3.
What are the key properties of 2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol?
2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol has a molecular weight of 438.53 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dibenzylamino)-[1,4]benzodioxino[3,2-b]pyridin-2-yl]propan-2-ol is sourced from PubChem (CID 164562177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).